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TbNpF7

Alexandria ALEX

Alex-ID: agm024199134 · 空间群: P2_1 (#4)

基础信息

化学式
TbNpF7
Alex-ID
agm024199134
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
315.75
ų
晶胞参数 a
6.1917
Å
晶胞参数 b
6.1555
Å
晶胞参数 c
8.4866
Å
α 角
90.00
°
β 角
102.53
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbNpF7
Tb
2.00 · 11.1%
Np
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
-4.0972
eV/atom
校正后总能量
-128.7833
eV
原始总能量
-128.7833
eV

电子结构

间接带隙
0.1970
eV
直接带隙
0.2008
eV
费米能级态密度
4.3363
总磁矩
6.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

NpF4 TbF3

计算时间

2024-12-31 04:26:50

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024199134).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm024199134
data_agm024199134
_cell_length_a     6.19170
_cell_length_b     6.15550
_cell_length_c     8.48662
_cell_angle_alpha  90.00000
_cell_angle_beta   102.52626
_cell_angle_gamma  90.00000
_cell_volume       315.75144
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.32488 0.29441 0.73441 1.00000
  Tb2 Tb 0.67512 0.79441 0.26559 1.00000
  Np1 Np 0.14880 0.29709 0.19650 1.00000
  Np2 Np 0.85120 0.79709 0.80350 1.00000
  F1 F 0.98318 0.07416 0.99037 1.00000
  F2 F 0.01682 0.57416 0.00963 1.00000
  F3 F 0.39763 0.56650 0.25694 1.00000
  F4 F 0.60237 0.06650 0.74306 1.00000
  F5 F 0.40060 0.03101 0.24860 1.00000
  F6 F 0.59940 0.53101 0.75140 1.00000
  F7 F 0.92853 0.05146 0.28783 1.00000
  F8 F 0.07147 0.55146 0.71217 1.00000
  F9 F 0.26583 0.29917 0.46822 1.00000
  F10 F 0.73417 0.79917 0.53178 1.00000
  F11 F 0.35677 0.30131 0.99593 1.00000
  F12 F 0.64323 0.80131 0.00407 1.00000
  F13 F 0.89563 0.50882 0.28132 1.00000
  F14 F 0.10437 0.00882 0.71868 1.00000
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